(2R)-N-[(2R)-1-aminopropan-2-yl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide

C21H21F4N5O2S — CID 178113551

IUPAC(2R)-N-[(2R)-1-aminopropan-2-yl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
SMILESC[C@H](CN)N(C)C(=O)[C@@H](c1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1)C(F)(F)F
InChIInChI=1S/C21H21F4N5O2S/c1-11(10-26)30(2)18(31)17(21(23,24)25)12-3-8-15-16(9-12)33-20(28-15)29-19(32)27-14-6-4-13(22)5-7-14/h3-9,11,17H,10,26H2,1-2H3,(H2,27,28,29,32)/t11-,17-/m1/s1
InChIKeyIAKZVWBWOZNIEL-PIGZYNQJSA-N
MW483.49 g/mol
LogP4.53
Rot. Bonds6

About (2R)-N-[(2R)-1-aminopropan-2-yl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide

(2R)-N-[(2R)-1-aminopropan-2-yl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide (PubChem CID 178113551) has the molecular formula C21H21F4N5O2S and a molecular weight of 483.49 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-aminopropan-2-yl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-1-aminopropan-2-yl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
PubChem CID178113551
Molecular FormulaC21H21F4N5O2S
Molecular Weight483.49 g/mol
Exact Mass483.14
IUPAC Name(2R)-N-[(2R)-1-aminopropan-2-yl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
SMILESC[C@H](CN)N(C)C(=O)[C@@H](c1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1)C(F)(F)F
InChIInChI=1S/C21H21F4N5O2S/c1-11(10-26)30(2)18(31)17(21(23,24)25)12-3-8-15-16(9-12)33-20(28-15)29-19(32)27-14-6-4-13(22)5-7-14/h3-9,11,17H,10,26H2,1-2H3,(H2,27,28,29,32)/t11-,17-/m1/s1
InChIKeyIAKZVWBWOZNIEL-PIGZYNQJSA-N
XLogP4.53
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2R)-2-amino-3-fluoropropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
CID 178113804
(2R)-N-[(2R)-2-amino-3-hydroxypropyl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide
CID 178113480
N-cyclopropyl-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]propanamide
CID 178113553
1-(4-fluorophenyl)-3-[6-(1,1,1-trifluoro-4-hydroxybutan-2-yl)-1,3-benzothiazol-2-yl]urea
CID 178113586
2-[4-bromo-2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-ethyl-3,3,3-trifluoropropanamide
CID 178113833
1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081181
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327
1-(4-fluorophenyl)-3-[6-[(1R)-2,2,2-trifluoro-1-hydroxy-1-(5-methyl-1H-imidazol-2-yl)ethyl]-1,3-benzothiazol-2-yl]urea
CID 178113649
2-[ethyl(2-methylprop-2-enyl)amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 112810877
1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 35279656
1-[6-[4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
CID 178113615
1-[6-[(2R,5R)-4,5-dimethyl-3-oxo-2-(trifluoromethyl)piperazin-2-yl]-1,3-benzothiazol-2-yl]-3-(4-fluorophenyl)urea
CID 178113668

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-1-aminopropan-2-yl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide?
The IUPAC name of (2R)-N-[(2R)-1-aminopropan-2-yl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide (CID 178113551) is (2R)-N-[(2R)-1-aminopropan-2-yl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide.
What is the SMILES notation for (2R)-N-[(2R)-1-aminopropan-2-yl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide?
The canonical SMILES for (2R)-N-[(2R)-1-aminopropan-2-yl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide is C[C@H](CN)N(C)C(=O)[C@@H](c1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1)C(F)(F)F.
What is the InChIKey of (2R)-N-[(2R)-1-aminopropan-2-yl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide?
The InChIKey is IAKZVWBWOZNIEL-PIGZYNQJSA-N. The full InChI is InChI=1S/C21H21F4N5O2S/c1-11(10-26)30(2)18(31)17(21(23,24)25)12-3-8-15-16(9-12)33-20(28-15)29-19(32)27-14-6-4-13(22)5-7-14/h3-9,11,17H,10,26H2,1-2H3,(H2,27,28,29,32)/t11-,17-/m1/s1.
What are the key properties of (2R)-N-[(2R)-1-aminopropan-2-yl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide?
(2R)-N-[(2R)-1-aminopropan-2-yl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide has a molecular weight of 483.49 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-1-aminopropan-2-yl]-3,3,3-trifluoro-2-[2-[(4-fluorophenyl)carbamoylamino]-1,3-benzothiazol-6-yl]-N-methylpropanamide is sourced from PubChem (CID 178113551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).